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CAS No.: | 267242-09-1 |
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Name: | BENZOIC ACID, 4-CYANO-2-(TRIFLUOROMETHYL)- |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C9H4F3NO2 |
Molecular Weight: | 215.131 |
Synonyms: | 4-Cyano-2-(trifluoromethyl)benzoic acid; |
Density: | 1.504 g/cm3 |
Boiling Point: | 318.909 °C at 760 mmHg |
Flash Point: | 146.671 °C |
PSA: | 61.09000 |
LogP: | 2.27528 |
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This product is an organic compound with the formula C9H4F3NO2. The systematic name of this chemical is Benzoicacid, 4-cyano-2-(trifluoromethyl)-. With the CAS registry number 267242-09-1, it is also named as 4-Cyano-2-(trifluoromethyl)benzoic acid. In addition, the molecular weight is 215.13.
Physical properties of Benzoicacid, 4-cyano-2-(trifluoromethyl)- are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 61.09 Å2; (11)Index of Refraction: 1.507; (12)Molar Refractivity: 42.586 cm3; (13)Molar Volume: 143.031 cm3; (14)Polarizability: 16.883×10-24 cm3; (15)Surface Tension: 47.491 dyne/cm; (16)Density: 1.504 g/cm3; (17)Flash Point: 146.671 °C; (18)Enthalpy of Vaporization: 59.168 kJ/mol; (19)Boiling Point: 318.909 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1C#N)C(F)(F)F)C(=O)O
(2)InChI: InChI=1/C9H4F3NO2/c10-9(11,12)7-3-5(4-13)1-2-6(7)8(14)15/h1-3H,(H,14,15)
(3)InChIKey: GRUPENLXDNWNIV-UHFFFAOYSA-N